methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate

C25H21ClFNO4S — CID 67043779

IUPACmethyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2ccc(Cl)cc2S(=O)(=O)c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C25H21ClFNO4S/c1-16-21(22-14-19(27)10-11-23(22)28(16)15-25(29)32-2)12-17-8-9-18(26)13-24(17)33(30,31)20-6-4-3-5-7-20/h3-11,13-14H,12,15H2,1-2H3
InChIKeyKOAMDCSHKZSSFK-UHFFFAOYSA-N
MW485.96 g/mol
LogP5.34
Rot. Bonds6

About methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate

methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 67043779) has the molecular formula C25H21ClFNO4S and a molecular weight of 485.96 g/mol. Its IUPAC name is methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID67043779
Molecular FormulaC25H21ClFNO4S
Molecular Weight485.96 g/mol
Exact Mass485.09
IUPAC Namemethyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2ccc(Cl)cc2S(=O)(=O)c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C25H21ClFNO4S/c1-16-21(22-14-19(27)10-11-23(22)28(16)15-25(29)32-2)12-17-8-9-18(26)13-24(17)33(30,31)20-6-4-3-5-7-20/h3-11,13-14H,12,15H2,1-2H3
InChIKeyKOAMDCSHKZSSFK-UHFFFAOYSA-N
XLogP5.34
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.96
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 68761897
aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate
CID 158365819
methyl 2-[5-chloro-3-[(4-fluorophenyl)sulfonylamino]-2-methylindol-1-yl]acetate
CID 69397818
2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 58201220
methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate
CID 67025766
2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159978
2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159574
methyl 2-[5-fluoro-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate
CID 67150812
2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 159576866
2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate
CID 174607419
methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-2-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate
CID 67150745
methyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate
CID 67151068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate (CID 67043779) is methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate is COC(=O)Cn1c(C)c(Cc2ccc(Cl)cc2S(=O)(=O)c2ccccc2)c2cc(F)ccc21.
What is the InChIKey of methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is KOAMDCSHKZSSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO4S/c1-16-21(22-14-19(27)10-11-23(22)28(16)15-25(29)32-2)12-17-8-9-18(26)13-24(17)33(30,31)20-6-4-3-5-7-20/h3-11,13-14H,12,15H2,1-2H3.
What are the key properties of methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 485.96 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 67043779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).